3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea

C15H22N2O5S — CID 126810721

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
SMILESCC(C)N(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O5S/c1-11(2)17(6-9-23(3,19)20)15(18)16-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10-11H,6-9H2,1-3H3,(H,16,18)
InChIKeyIBBVJIMMZYVMIA-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.74
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea (PubChem CID 126810721) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
PubChem CID126810721
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
SMILESCC(C)N(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H22N2O5S/c1-11(2)17(6-9-23(3,19)20)15(18)16-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10-11H,6-9H2,1-3H3,(H,16,18)
InChIKeyIBBVJIMMZYVMIA-UHFFFAOYSA-N
XLogP1.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 71850565
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343242
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
CID 108951740
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea (CID 126810721) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea is CC(C)N(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
The InChIKey is IBBVJIMMZYVMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11(2)17(6-9-23(3,19)20)15(18)16-12-4-5-13-14(10-12)22-8-7-21-13/h4-5,10-11H,6-9H2,1-3H3,(H,16,18).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea has a molecular weight of 342.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea is sourced from PubChem (CID 126810721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).